MMsINC Database Search


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MMsINC code: MMs01457921

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C#N)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C20H18N4O3/c1-2-20(15-6-4-3-5-7-15)18(26)24(19(27)23-20)13-17(25)22-16-10-8-14(12-21)9-11-16/h3-11H,2,13H2,1H3,(H,22,25)(H,23,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4985 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -4.67873	SlogP: 2.66558	Reactive groups: 0

Topological Properties
Globularity: 0.0574726	Sterimol/B1: 2.56505	Sterimol/B2: 3.05085	Sterimol/B3: 4.56874
Sterimol/B4: 6.48931	Sterimol/L: 19.3429

Surface and Volume Properties
Accessible surface: 615.322	Positive charged surface: 338.984	Negative charged surface: 276.338	Volume: 338.5
Hydrophobic surface: 401.278	Hydrophilic surface: 214.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.